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Electronic and Lattice Dynamical Properties of the Iron-Based Superconductors LiFeAs and NaFeAs
Electronic collinear antiferromagnetic Superconductors
2009/9/4
The electronic structure and lattice vibrational frequencies of the newly discovered superconductors, LiFeAs and NaFeAs, are calculated within density functional theory. We show that, in the vicinity ...
Lattice Dynamical Calculations for the Co-Fe Alloys
Launay Angular force frequency distribution ion-ion intreactions
2010/4/15
Lattice dynamical calculations are performed on Co0.92-Fe0.08 alloy with fcc structure. The de Launay Angular force (DAF) model is used to represent the ion-ion intreactions, and the long-range ion-el...
Lattice-dynamical evaluation of thermodynamic properties and atomic displacement parameters for beryl using a transferable empirical force field
Lattice-dynamical thermodynamic properties atomic displacement parameters beryl transferable empirical force field
2012/4/6
Usingempiricalpotentialsderivedfrom?ttingthevibrationalfrequenciesofagroupofsilicatesandoxides,andcrystallographicinformation,aBorn-vonKarmanrigid-ionlattice-
dynamicalmodelhasbeenappliedtothewholeBr...
Lattice-dynamical evaluation of atomic displacement parameters of minerals and its implications: The example of diopside
Lattice-dynamical evaluation atomic displacement parameters minerals diopside
2012/4/6
ABorn-von Karman rigid-ion, lattice-dynamical model has been applied to diopside with the use of empirical potentials derived by fitting the vibrational frequencies of a group ofnesosilicates and oxid...